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Relativistic Effects in Chemistry, Part B, Applications,,9780471179917
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Relativistic Effects in Chemistry, Part B, Applications,


Author(s): Krishnan Balasubramanian (Arizona State Univ., Tempe)
ISBN10:  0471179914
ISBN13:  9780471179917
Format:  Hardcover
Pub. Date:  5/1/1997
Publisher(s): Wiley-Interscience

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SummaryTable of ContentsAuthor Biography
E = mc2 and the Periodic Table . . .

RELATIVISTIC EFFECTS IN CHEMISTRY

This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles.

The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The second of two independent volumes, Part B: Applications contains specific experimental and theoretical results on the electronic states of molecules containing very heavy atoms as well as their spectroscopic properties and electronic structures. The first one-volume catalog of comprehensive computational results, Part B details:
* the relativistic effects on the electronic structure of transition metal clusters, such as the Cu, Ag, and Au triad
* the electronic structure of open-shell transition metal clusters such as Rh3 and Ir3
* the electronic and spectroscopic properties of heteronuclear diatomics of main group p-block elements from Ga to Po, especially the diatomic hydrides, halides, and chalconides
* the clusters of the very heavy main group p-block elements from Ga to Po
* the relativistic effects on molecules containing lanthanide and actinide atoms, including metals inside fullerenes.

An extraordinary new examination of Periodic Table elements, Part B of Relativistic Effects in Chemistry is also evidence of the enduring influence of Einstein's revolutionary theory.
1 Relativistic Effects in Small Transition-Metal Clusters
1(82)
1.1 Relativistic Effects in Transition-Metal Atoms
1(2)
1.2 Relativistic Effects in Coinage-Metal Clusters
3(43)
1.2.1 Experimental Studies on Cu(n), Ag(n), and Au(n)
4(6)
1.2.2 Theoretical Studies on Cu(n), Ag(n), and Au(n)
10(29)
1.2.3 Comparison of Coinage-Metal Clusters: Cu(n), Ag(n), and Au(n)
39(7)
1.3 Electronic Structure of Palladium and Platinum Clusters
46(15)
1.3.1 Pt(2)
46(4)
1.3.2 Pd(2)
50(4)
1.3.3 Pt(4) and Pd(4)
54(7)
1.4 Electronic Structure of Rh(3) and Ir(3)
61(22)
1.4.1 Rh(3)
61(7)
1.4.2 Ir(3)
68(15)
2 Relativistic Effects in Heteronuclear Diatomics of Main-Group p-Block Elements
83(147)
2.1 Spectroscopic Properties and Potential-Energy Curves of Heavy Hydrides
84(56)
2.1.1 GaH
84(3)
2.1.2 GeH
87(4)
2.1.3 AsH
91(2)
2.1.4 SeH and SeH(+)
93(4)
2.1.5 HBr and HBr(-)
97(8)
2.1.6 InH
105(1)
2.1.7 SnH
106(4)
2.1.8 SbH
110(4)
2.1.9 TeH
114(1)
2.1.10 HI and HI(-)
115(6)
2.1.11 TlH
121(2)
2.1.12 PbH
123(3)
2.1.13 BiH and BiH(+)
126(14)
2.2 Spectroscopic Properties and Potential-Energy Curves of Heavy Halides
140(41)
2.2.1 TlF
141(4)
2.2.2 PbF
145(1)
2.2.3 BiF
146(9)
2.2.4 BiI
155(1)
2.2.5 TlCl
155(3)
2.2.6 PbCl
158(3)
2.2.7 PbBr
161(5)
2.2.8 PbI
166(3)
2.2.9 SnCl
169(2)
2.2.10 SnBr
171(3)
2.2.11 SbF
174(7)
2.3 Spectroscopic Properties and Potential-Energy Curves of Heavy Group IV Chalcogenides and Their Ions
181(23)
2.3.1 SnO and SnO(+)
181(3)
2.3.2 PbO and PbO(+)
184(5)
2.3.3 SnS
189(3)
2.3.4 PbS
192(3)
2.3.5 SbO
195(6)
2.3.6 BiO
201(3)
2.4 Comparison of the Spectroscopic Properties of Heavy Hydrides
204(8)
2.5 Comparison of the Spectroscopic Properties of Heavy Halides
212(3)
2.6 Comparison of Heavy Chalcogenides
215(15)
3 Relativistic Effects in Main-Group Clusters
230(160)
3.1 Introduction
230(1)
3.2 Methods of Investigation
231(3)
3.2.1 Experimental Techniques
231(2)
3.2.2 Theoretical Techniques of Calculation
233(1)
3.3 Spectroscopic Properties and Potential-Energy Curves of Heavy Homonuclear Dimers (Ga(2) to Bi(2))
234(96)
3.3.1 Ga(2)
234(5)
3.3.2 Ge(2)
239(7)
3.3.3 As(2)
246(4)
3.3.4 Se(2)
250(7)
3.3.5 Br(2) and Br(2)(+)
257(11)
3.3.6 In(2)
268(9)
3.3.7 Sn(2)
277(3)
3.3.8 Sb(2)
280(13)
3.3.9 Te(2)
293(5)
3.3.10 I(2) and I(2)(+)
298(16)
3.3.11 Tl(2) and Tl(2)(+)
314(1)
3.3.12 Pb(2)
314(7)
3.3.13 Bi(2)
321(9)
3.4 Electronic Structure of Mixed Clusters
330(4)
3.5 Spectroscopic Properties and Potential-Energy Surfaces of Trimers
334(33)
3.5.1 Ga(3)
334(4)
3.5.2 In(3)
338(3)
3.5.3 Ge(3)
341(4)
3.5.4 Sn(3)
345(3)
3.5.5 Group V Trimers P(3)-Bi(3)
348(7)
3.5.6 Se(3), Te(3), and Po(3)
355(12)
3.6 Comparison of the Properties and Periodic Trends Among Dimers
367(23)
4 Relativistic Effects on Molecules Containing Lanthanides and Actinides
390(121)
4.1 Relativity and the Lanthanide Contraction
391(6)
4.2 Ab Initio Theoretical Techniques for Lanthanide- and Actinide-Containing Molecules
397(1)
4.3 Approximate Methods for Lanthanide and Actinide Molecules
398(3)
4.3.1 Ligand Field Theory
398(1)
4.3.2 Local Density Functional (LDF) Method
398(2)
4.3.3 Neglect of Differential Overlap/ Spin-Orbit CI Method (INDO/S-CI)
400(1)
4.4 Electronic Structure of Lanthanide Hydrides
401
4.4.1 YH and ScH
401(6)
4.4.2 YH(2) and ScH(2)
407(5)
4.4.3 Electronic States of LaH
412(4)
4.4.4 LaH(+)
416(5)
4.4.5 LaH(2)(+)
421(5)
4.4.6 LaH(2)
426(5)
4.4.7 HfH, ZrH, and TiH
431(10)
4.4.8 HfH(2) and ZrH(2)
441(7)
4.4.9 UH, UH(+), and UH(-)
448(1)
4.4.10 AcH, TmH, LuH, and LrH
449(2)
4.4.11 Ground-State Properties of Lanthanide Hydrides
451(1)
4.5 Electronic States of Diatomic Lanthanide and Actinide Halides
452(8)
4.5.1 LaF
453(2)
4.5.2 YF and YCl
455(1)
4.5.3 UF and UF(-)
456(1)
4.5.4 Ground States of LaF-LuF
457(3)
4.6 Lanthanide Oxides
460(25)
4.6.1 LaO
460(2)
4.6.2 CeO
462(4)
4.6.3 PrO
466(3)
4.6.4 SmO
469(2)
4.6.5 EuO
471(5)
4.6.6 GdO
476(3)
4.6.7 DyO
479(1)
4.6.8 HoO
480(2)
4.6.9 TmO
482(1)
4.6.10 YbO
482(3)
4.7 Electronic Structure of Selected Lanthanide and Actinide Polyatomics
485(18)
4.7.1 Polyatomic Oxides and Complexes
486(3)
4.7.2 Uranocene and Actinocenes
489(7)
4.7.3 Lanthanides and Actinides inside Carbon Cages (M@C(n), M@C(n)(+))
496(7)
4.8 Conclusion
503(8)
Index 511
KRISHNAN BALASUBRAMANIAN is Professor of Chemistry at Arizona State University. He has received the Alfred P. Sloan Fellowship, Camille and Henry Dreyfus teacher-scholar and Fulbright Research awards. He is an author of about 400 journal publications.

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